The importance of time in computational drug design

A protein structure, is an arrangement of atoms in space. So basically we have three-dimensional atoms arranged in space, which we capture as if they were photos. These images are static, so this molecule could be captured in different arrangements, which have different activities or behaviors. The problem is that it is not known which will be active form, how it change in time, how these molecules actually react to the environment. This is something we do in molecular dynamics, we let them relax, we let them move, we bring molecules to life using computers. This means that there is a huge universe in time and space, that we live in a four-dimensional world and cannot simply forget time when we talk about biology.

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